Information card for entry 4503282

Structure parameters

• Common name: [1][4]
• Formula: C21 H22 N2 O4
• Calculated formula: C21 H22 N2 O4
• SMILES: c1(c(c(=O)c2cc(ccc2o1)O)O)c1ccccc1.C1CN2CCN1CC2
• Title of publication: Assembling Extended Structures with Flavonoids
• Authors of publication: Timmons, Daren J.; Pacheco, Matthew R.; Fricke, Kyle A.; Slebodnick, Carla
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 8
• Pages of publication: 2765
• a: 6.3156 ± 0.0014 Å
• b: 12.822 ± 0.002 Å
• c: 22.026 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1783.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No